1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea

C10H13F3N6S — CID 54220720

IUPAC1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCCCn1cnc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6S/c11-10(12,13)6-15-9(20)17-8-16-7-19(18-8)5-3-1-2-4-14/h7H,1-3,5-6H2,(H2,15,17,18,20)
InChIKeyQCJWLNRCSYEKAQ-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.82
Rot. Bonds6

About 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea

1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 54220720) has the molecular formula C10H13F3N6S and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID54220720
Molecular FormulaC10H13F3N6S
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCCCn1cnc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6S/c11-10(12,13)6-15-9(20)17-8-16-7-19(18-8)5-3-1-2-4-14/h7H,1-3,5-6H2,(H2,15,17,18,20)
InChIKeyQCJWLNRCSYEKAQ-UHFFFAOYSA-N
XLogP1.82
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 54220720) is 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea is N#CCCCCn1cnc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is QCJWLNRCSYEKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6S/c11-10(12,13)6-15-9(20)17-8-16-7-19(18-8)5-3-1-2-4-14/h7H,1-3,5-6H2,(H2,15,17,18,20).
What are the key properties of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 306.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 54220720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).