1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C17H23N5OS — CID 25291014

IUPAC1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(CCNC[C@H]2CC=CCC2)nn1
InChIInChI=1S/C17H23N5OS/c23-17(19-12-15-7-4-10-24-15)16-13-22(21-20-16)9-8-18-11-14-5-2-1-3-6-14/h1-2,4,7,10,13-14,18H,3,5-6,8-9,11-12H2,(H,19,23)/t14-/m0/s1
InChIKeyGNTCQKRERLIVMQ-AWEZNQCLSA-N
MW345.47 g/mol
LogP2.22
Rot. Bonds8

About 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 25291014) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID25291014
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(CCNC[C@H]2CC=CCC2)nn1
InChIInChI=1S/C17H23N5OS/c23-17(19-12-15-7-4-10-24-15)16-13-22(21-20-16)9-8-18-11-14-5-2-1-3-6-14/h1-2,4,7,10,13-14,18H,3,5-6,8-9,11-12H2,(H,19,23)/t14-/m0/s1
InChIKeyGNTCQKRERLIVMQ-AWEZNQCLSA-N
XLogP2.22
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 42274035
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119429941
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112522139
6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
6-bromo-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 103874120
1-piperidin-4-yl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 63283028
1-[2-(2,2-dimethylpropanoylamino)ethyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45223370
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
N-(cyclopropylmethyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61151130
6-(thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558368

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 25291014) is 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1cccs1)c1cn(CCNC[C@H]2CC=CCC2)nn1.
What is the InChIKey of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is GNTCQKRERLIVMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-17(19-12-15-7-4-10-24-15)16-13-22(21-20-16)9-8-18-11-14-5-2-1-3-6-14/h1-2,4,7,10,13-14,18H,3,5-6,8-9,11-12H2,(H,19,23)/t14-/m0/s1.
What are the key properties of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 25291014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).