1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

C16H23N7OS — CID 97434923

IUPAC1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCc1nc(SCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n[nH]1
InChIInChI=1S/C16H23N7OS/c1-12-19-16(22-21-12)25-10-9-17-15(24)20-14-7-8-18-23(14)11-13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-11H2,1H3,(H2,17,20,24)(H,19,21,22)/t13-/m1/s1
InChIKeyFGSIBPMARKLEDQ-CYBMUJFWSA-N
MW361.48 g/mol
LogP2.58
Rot. Bonds7

About 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (PubChem CID 97434923) has the molecular formula C16H23N7OS and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
PubChem CID97434923
Molecular FormulaC16H23N7OS
Molecular Weight361.48 g/mol
Exact Mass361.17
IUPAC Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCc1nc(SCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n[nH]1
InChIInChI=1S/C16H23N7OS/c1-12-19-16(22-21-12)25-10-9-17-15(24)20-14-7-8-18-23(14)11-13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-11H2,1H3,(H2,17,20,24)(H,19,21,22)/t13-/m1/s1
InChIKeyFGSIBPMARKLEDQ-CYBMUJFWSA-N
XLogP2.58
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (CID 97434923) is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.
What is the SMILES notation for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The canonical SMILES for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is Cc1nc(SCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n[nH]1.
What is the InChIKey of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The InChIKey is FGSIBPMARKLEDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N7OS/c1-12-19-16(22-21-12)25-10-9-17-15(24)20-14-7-8-18-23(14)11-13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-11H2,1H3,(H2,17,20,24)(H,19,21,22)/t13-/m1/s1.
What are the key properties of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea has a molecular weight of 361.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is sourced from PubChem (CID 97434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).