[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate

C9H15N5O2 — CID 54217361

IUPAC[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate
SMILESCCC(C)(C=NOC(=O)NC)n1ccnn1
InChIInChI=1S/C9H15N5O2/c1-4-9(2,14-6-5-11-13-14)7-12-16-8(15)10-3/h5-7H,4H2,1-3H3,(H,10,15)
InChIKeyQADNFDXHHXWUCE-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.75
Rot. Bonds4

About [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate

[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate (PubChem CID 54217361) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate
PubChem CID54217361
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate
SMILESCCC(C)(C=NOC(=O)NC)n1ccnn1
InChIInChI=1S/C9H15N5O2/c1-4-9(2,14-6-5-11-13-14)7-12-16-8(15)10-3/h5-7H,4H2,1-3H3,(H,10,15)
InChIKeyQADNFDXHHXWUCE-UHFFFAOYSA-N
XLogP0.75
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-2-(triazol-1-yl)propylidene]hydroxylamine
CID 152759396
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
CID 87086671
(2R)-2-amino-2-(triazol-1-yl)propanoic acid
CID 91491441
[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate
CID 88794477
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate
CID 87504977
[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 2727166
azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate
CID 88661345
[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
CID 173452366
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
tert-butyl N-[4-(triazol-1-yl)phenyl]carbamate
CID 67962185
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate?
The IUPAC name of [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate (CID 54217361) is [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate?
The canonical SMILES for [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate is CCC(C)(C=NOC(=O)NC)n1ccnn1.
What is the InChIKey of [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate?
The InChIKey is QADNFDXHHXWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-4-9(2,14-6-5-11-13-14)7-12-16-8(15)10-3/h5-7H,4H2,1-3H3,(H,10,15).
What are the key properties of [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate?
[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate has a molecular weight of 225.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate is sourced from PubChem (CID 54217361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).