[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid

C15H20N6O3S — CID 87614448

IUPAC[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
SMILESNC(=O)N(S)CCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H20N6O3S/c16-14(22)21(25)9-5-4-8-11(17-15(23)24)13-18-12(19-20-13)10-6-2-1-3-7-10/h1-3,6-7,11,17,25H,4-5,8-9H2,(H2,16,22)(H,23,24)(H,18,19,20)
InChIKeyWFAPPNQUXYXFNC-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.18
Rot. Bonds8

About [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid

[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid (PubChem CID 87614448) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid.

Molecular Properties

Compound Name[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
PubChem CID87614448
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
SMILESNC(=O)N(S)CCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H20N6O3S/c16-14(22)21(25)9-5-4-8-11(17-15(23)24)13-18-12(19-20-13)10-6-2-1-3-7-10/h1-3,6-7,11,17,25H,4-5,8-9H2,(H2,16,22)(H,23,24)(H,18,19,20)
InChIKeyWFAPPNQUXYXFNC-UHFFFAOYSA-N
XLogP2.18
TPSA137.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The IUPAC name of [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid (CID 87614448) is [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid.
What is the SMILES notation for [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The canonical SMILES for [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid is NC(=O)N(S)CCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The InChIKey is WFAPPNQUXYXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c16-14(22)21(25)9-5-4-8-11(17-15(23)24)13-18-12(19-20-13)10-6-2-1-3-7-10/h1-3,6-7,11,17,25H,4-5,8-9H2,(H2,16,22)(H,23,24)(H,18,19,20).
What are the key properties of [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
[5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid has a molecular weight of 364.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[carbamoyl(sulfanyl)amino]-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid is sourced from PubChem (CID 87614448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).