1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

C22H31N7O2 — CID 86344307

IUPAC1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(Nc2nc(N(C)CC3CC3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H31N7O2/c1-15-11-28(14-23-15)18-9-8-17(10-19(18)31-5)24-20-25-21(27(4)12-16-6-7-16)29(26-20)13-22(2,3)30/h8-11,14,16,30H,6-7,12-13H2,1-5H3,(H,24,26)
InChIKeyQXBWYFIYSZZXHQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.14
Rot. Bonds9

About 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 86344307) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
PubChem CID86344307
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(Nc2nc(N(C)CC3CC3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H31N7O2/c1-15-11-28(14-23-15)18-9-8-17(10-19(18)31-5)24-20-25-21(27(4)12-16-6-7-16)29(26-20)13-22(2,3)30/h8-11,14,16,30H,6-7,12-13H2,1-5H3,(H,24,26)
InChIKeyQXBWYFIYSZZXHQ-UHFFFAOYSA-N
XLogP3.14
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 86291494
5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
CID 86344122
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
CID 59278673
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
8-(4-fluoropiperidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340581
2-[8-(4-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
CID 53340234
2-(cyclohexylmethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
CID 58065695
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528
5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
CID 90346636
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67346923
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (CID 86344307) is 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is COc1cc(Nc2nc(N(C)CC3CC3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is QXBWYFIYSZZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-15-11-28(14-23-15)18-9-8-17(10-19(18)31-5)24-20-25-21(27(4)12-16-6-7-16)29(26-20)13-22(2,3)30/h8-11,14,16,30H,6-7,12-13H2,1-5H3,(H,24,26).
What are the key properties of 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 425.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86344307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).