1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea

C10H16N6O2 — CID 139401926

IUPAC1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C=NCCCCCCNC(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H16N6O2/c17-8-11-5-3-1-2-4-6-12-10(18)15-9-13-7-14-16-9/h7H,1-6H2,(H3,12,13,14,15,16,18)
InChIKeyWLQXNLHDLVKSNH-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.82
Rot. Bonds8

About 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea

1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 139401926) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID139401926
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C=NCCCCCCNC(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H16N6O2/c17-8-11-5-3-1-2-4-6-12-10(18)15-9-13-7-14-16-9/h7H,1-6H2,(H3,12,13,14,15,16,18)
InChIKeyWLQXNLHDLVKSNH-UHFFFAOYSA-N
XLogP0.82
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-hexyl-1,2,4-triazole-1-carboxamide
CID 137637830
3-amino-N-[6-[(3-amino-1,2,4-triazole-1-carbonyl)amino]hexyl]-1,2,4-triazole-1-carboxamide
CID 137638030
3-amino-N-octadecyl-1,2,4-triazole-1-carboxamide
CID 137649591
1-Butyl-3-(1h-1,2,4-triazol-5-yl)urea
CID 282308
1-Ethyl-3-(1h-1,2,4-triazol-5-yl)urea
CID 282307
1-cyclohexyl-3-(1H-1,2,4-triazol-3-yl)urea
CID 3500978
ST50907140
CID 282309
5-amino-N-[6-[(5-amino-1,2,4-triazole-1-carbonyl)amino]hexyl]-1,2,4-triazole-1-carboxamide
CID 74229591
N-[(1-ethylcyclobutyl)methyl]-N'-1H-1,2,4-triazol-3-ylurea
CID 31043239
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
CID 57646315
1-propyl-3-(1H-1,2,4-triazol-5-yl)urea
CID 57817493
1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 59248686

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea (CID 139401926) is 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea is O=C=NCCCCCCNC(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is WLQXNLHDLVKSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c17-8-11-5-3-1-2-4-6-12-10(18)15-9-13-7-14-16-9/h7H,1-6H2,(H3,12,13,14,15,16,18).
What are the key properties of 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea?
1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 252.28 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 139401926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).