1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C14H20N6O — CID 94027698

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCC(C)[C@H](C)NC(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C14H20N6O/c1-10(2)11(3)19-14(21)17-7-12-5-4-6-16-13(12)20-9-15-8-18-20/h4-6,8-11H,7H2,1-3H3,(H2,17,19,21)/t11-/m0/s1
InChIKeyAFYYPXXPWOFJRW-NSHDSACASA-N
MW288.35 g/mol
LogP1.51
Rot. Bonds5

About 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 94027698) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID94027698
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCC(C)[C@H](C)NC(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C14H20N6O/c1-10(2)11(3)19-14(21)17-7-12-5-4-6-16-13(12)20-9-15-8-18-20/h4-6,8-11H,7H2,1-3H3,(H2,17,19,21)/t11-/m0/s1
InChIKeyAFYYPXXPWOFJRW-NSHDSACASA-N
XLogP1.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55793387
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204
(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
CID 96559151
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071
(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 95310400
N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55799522
1-tert-butyl-5-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazole-3-carboxamide
CID 47056995
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazolidine-3-carboxamide
CID 75267831

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 94027698) is 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is CC(C)[C@H](C)NC(=O)NCc1cccnc1-n1cncn1.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is AFYYPXXPWOFJRW-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N6O/c1-10(2)11(3)19-14(21)17-7-12-5-4-6-16-13(12)20-9-15-8-18-20/h4-6,8-11H,7H2,1-3H3,(H2,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 288.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 94027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).