1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C17H14N6OS — CID 122275943

IUPAC1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)Nc1cccc2ncccc12
InChIInChI=1S/C17H14N6OS/c24-17(20-16-5-1-4-15-14(16)3-2-7-18-15)19-9-12-10-23(22-21-12)13-6-8-25-11-13/h1-8,10-11H,9H2,(H2,19,20,24)
InChIKeyHHZKTPNHXLKCHQ-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.20
Rot. Bonds4

About 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122275943) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122275943
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)Nc1cccc2ncccc12
InChIInChI=1S/C17H14N6OS/c24-17(20-16-5-1-4-15-14(16)3-2-7-18-15)19-9-12-10-23(22-21-12)13-6-8-25-11-13/h1-8,10-11H,9H2,(H2,19,20,24)
InChIKeyHHZKTPNHXLKCHQ-UHFFFAOYSA-N
XLogP3.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275994
1-(4-methyl-3-pyridinyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275949
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275978
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
2-ethoxy-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275655
3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
3-pyrazol-1-yl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275883
1-[(1-pyridin-4-yltriazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119105072
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275792
4-phenyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]oxane-4-carboxamide
CID 122275716

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122275943) is 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccsc2)nn1)Nc1cccc2ncccc12.
What is the InChIKey of 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is HHZKTPNHXLKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c24-17(20-16-5-1-4-15-14(16)3-2-7-18-15)19-9-12-10-23(22-21-12)13-6-8-25-11-13/h1-8,10-11H,9H2,(H2,19,20,24).
What are the key properties of 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 350.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122275943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).