1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

C16H21N7O3 — CID 72911944

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESCOc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCCCn1nc(C)nc1C
InChIInChI=1S/C16H21N7O3/c1-9-18-10(2)23(22-9)6-4-5-17-15(24)21-13-7-11-12(8-14(13)26-3)20-16(25)19-11/h7-8H,4-6H2,1-3H3,(H2,17,21,24)(H2,19,20,25)
InChIKeySCFZDYNYDKLDSS-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.28
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (PubChem CID 72911944) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
PubChem CID72911944
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESCOc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCCCn1nc(C)nc1C
InChIInChI=1S/C16H21N7O3/c1-9-18-10(2)23(22-9)6-4-5-17-15(24)21-13-7-11-12(8-14(13)26-3)20-16(25)19-11/h7-8H,4-6H2,1-3H3,(H2,17,21,24)(H2,19,20,25)
InChIKeySCFZDYNYDKLDSS-UHFFFAOYSA-N
XLogP1.28
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91793548
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 91785507
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
CID 126433222
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 35284622
1-(2,5-dimethoxyphenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948397
(2R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylpropanamide
CID 126450922
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
CID 72896651

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (CID 72911944) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCCCn1nc(C)nc1C.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The InChIKey is SCFZDYNYDKLDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-9-18-10(2)23(22-9)6-4-5-17-15(24)21-13-7-11-12(8-14(13)26-3)20-16(25)19-11/h7-8H,4-6H2,1-3H3,(H2,17,21,24)(H2,19,20,25).
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea has a molecular weight of 359.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is sourced from PubChem (CID 72911944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).