N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide

C22H26N6O2 — CID 56556535

IUPACN-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
SMILESCc1nc(C(NC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H26N6O2/c1-14-23-19(28-27-14)18(15-9-6-5-7-10-15)25-21(30)24-17-12-8-11-16(13-17)20(29)26-22(2,3)4/h5-13,18H,1-4H3,(H,26,29)(H,23,27,28)(H2,24,25,30)
InChIKeyXMAYQEZWOJBXGO-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.55
Rot. Bonds5

About N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide

N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide (PubChem CID 56556535) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
PubChem CID56556535
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
SMILESCc1nc(C(NC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H26N6O2/c1-14-23-19(28-27-14)18(15-9-6-5-7-10-15)25-21(30)24-17-12-8-11-16(13-17)20(29)26-22(2,3)4/h5-13,18H,1-4H3,(H,26,29)(H,23,27,28)(H2,24,25,30)
InChIKeyXMAYQEZWOJBXGO-UHFFFAOYSA-N
XLogP3.55
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 56586887
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 56556695
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 56556660
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126779863
2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
CID 95335960
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
CID 95334382
4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 95267712
5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 94746964
1-[6-(3-ethylphenoxy)-3-pyridinyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56556789
1-(3-methoxy-2,4-dimethylphenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126777951
1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56587017
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide (CID 56556535) is N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide is Cc1nc(C(NC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c2ccccc2)n[nH]1.
What is the InChIKey of N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide?
The InChIKey is XMAYQEZWOJBXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-23-19(28-27-14)18(15-9-6-5-7-10-15)25-21(30)24-17-12-8-11-16(13-17)20(29)26-22(2,3)4/h5-13,18H,1-4H3,(H,26,29)(H,23,27,28)(H2,24,25,30).
What are the key properties of N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide?
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide has a molecular weight of 406.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide is sourced from PubChem (CID 56556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).