4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C16H19N5O3S — CID 1071305

IUPAC4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CCCCC1
InChIInChI=1S/C16H19N5O3S/c22-14(17-12-4-2-1-3-5-12)10-25-16-18-19-20-21(16)13-8-6-11(7-9-13)15(23)24/h6-9,12H,1-5,10H2,(H,17,22)(H,23,24)
InChIKeyKLJRHMVMGHYXED-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.90
Rot. Bonds6

About 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 1071305) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID1071305
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CCCCC1
InChIInChI=1S/C16H19N5O3S/c22-14(17-12-4-2-1-3-5-12)10-25-16-18-19-20-21(16)13-8-6-11(7-9-13)15(23)24/h6-9,12H,1-5,10H2,(H,17,22)(H,23,24)
InChIKeyKLJRHMVMGHYXED-UHFFFAOYSA-N
XLogP1.90
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 1071305) is 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CCCCC1.
What is the InChIKey of 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is KLJRHMVMGHYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-14(17-12-4-2-1-3-5-12)10-25-16-18-19-20-21(16)13-8-6-11(7-9-13)15(23)24/h6-9,12H,1-5,10H2,(H,17,22)(H,23,24).
What are the key properties of 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 361.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1071305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).